CID 100655

52238-94-5

Structural Information

Molecular Formula
C18H10ClF3N2O3
SMILES
C1=CC=C2C(=C1)C=C(C(=C2N=NC3=C(C=CC(=C3)C(F)(F)F)Cl)O)C(=O)O
InChI
InChI=1S/C18H10ClF3N2O3/c19-13-6-5-10(18(20,21)22)8-14(13)23-24-15-11-4-2-1-3-9(11)7-12(16(15)25)17(26)27/h1-8,25H,(H,26,27)
InChIKey
LFUPHTJXWMRCJO-UHFFFAOYSA-N
Compound name
4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1
Patents

394.0332 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.04048 184.8
[M+Na]+ 417.02242 195.4
[M-H]- 393.02592 189.4
[M+NH4]+ 412.06702 197.7
[M+K]+ 432.99636 189.0
[M+H-H2O]+ 377.03046 174.9
[M+HCOO]- 439.03140 200.2
[M+CH3COO]- 453.04705 224.0
[M+Na-2H]- 415.00787 188.8
[M]+ 394.03265 185.7
[M]- 394.03375 185.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe